2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile

C18H9F7N2O — CID 90839371

IUPAC2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)ccc1F
InChIInChI=1S/C18H9F7N2O/c19-14-5-4-10(6-11(14)9-26)15-8-16(28-27-15,18(23,24)25)12-2-1-3-13(7-12)17(20,21)22/h1-8,27H
InChIKeyZJVGGALBKOYCOX-UHFFFAOYSA-N
MW402.27 g/mol
LogP5.05
Rot. Bonds2

About 2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile

2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile (PubChem CID 90839371) has the molecular formula C18H9F7N2O and a molecular weight of 402.27 g/mol. Its IUPAC name is 2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile
PubChem CID90839371
Molecular FormulaC18H9F7N2O
Molecular Weight402.27 g/mol
Exact Mass402.06
IUPAC Name2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile
SMILESN#Cc1cc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)ccc1F
InChIInChI=1S/C18H9F7N2O/c19-14-5-4-10(6-11(14)9-26)15-8-16(28-27-15,18(23,24)25)12-2-1-3-13(7-12)17(20,21)22/h1-8,27H
InChIKeyZJVGGALBKOYCOX-UHFFFAOYSA-N
XLogP5.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.27
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile (CID 90839371) is 2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile is N#Cc1cc(C2=CC(c3cccc(C(F)(F)F)c3)(C(F)(F)F)ON2)ccc1F.
What is the InChIKey of 2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile?
The InChIKey is ZJVGGALBKOYCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F7N2O/c19-14-5-4-10(6-11(14)9-26)15-8-16(28-27-15,18(23,24)25)12-2-1-3-13(7-12)17(20,21)22/h1-8,27H.
What are the key properties of 2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile?
2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile has a molecular weight of 402.27 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]benzonitrile is sourced from PubChem (CID 90839371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).